Ursula Röthlisberger | |
---|---|
![]() Röthlisberger speaks at the 11th European Conference on Theoretical and Computational Chemistry in 2018 | |
Alma mater |
University of Bern IBM Zurich |
Scientific career | |
Institutions |
Ecole polytechnique fédérale de Lausanne University of Pennsylvania Max Planck Institute for Solid State Research IBM Zurich |
Thesis | Strukturelle und elektronische Eigenschaften von Natriumcluster: Heterocluster aus den Gruppen 1 mit 14 |
Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.
Röthlisberger was born in 1964 in Solothurn. [1] She studied physical chemistry at the University of Bern. She earned her diploma under the supervision of Ernst Schumacher in 1988. [2] She joined IBM Research – Zurich as a doctoral student with Wanda Andreoni. [2] She worked in IBM Zurich as a postdoc until 1992. Röthlisberger moved to the University of Pennsylvania to work with Michael L. Klein. [2] In 1995 she moved to Germany and joined the group of Michele Parrinello at the Max Planck Institute for Solid State Research. [2] Together they used the Car-Parrinello method to study nanoscale clusters of silicon. [3]
Röthlisberger was appointed assistant professor at ETH Zurich in 1996. [2] She was the first woman to win the Swiss Federal Institute of Technology at Zurich Ruzicka Prize in 2001. [4] She joined École Polytechnique Fédérale de Lausanne as an associate professor in 2002 and was made full professor in 2009. [2] In 2005 she was the first woman to be awarded the World Association of Theoretical and Computational Chemists Dirac Medal. [5]
Röthlisberger works on density functional theory, extending the Car-Parrinello method to include QM/MM simulations in a code called CPMD. [6] [7] QM/MM systems treat the electronically active part of a molecular structure as a quantum mechanical system, whereas the rest of the molecule is treated classically using molecular mechanics. [8] She uses her hybrid Car–Parrinello systems to study enzymatic reactions to design biomimetic compounds. [8] Röthlisberger has also expanded QM/MM to include ground to excited state transitions, making it possible to predict photoinduced charge separation and electron transfer. [8] She also works on ab initio simulations of biological systems, and has added the Van der Waals interactions of macromolecules to density functional theory. [8] She has used her simulations for several different applications, including the design of new materials for photovoltaics and exploring the operational mechanisms of chemotherapy. [9] [10] [11] In 2017 she demonstrated that taking Auranofin whilst on RAPTA-T enhances the activity of the anti-cancer drug. [12] [13]
She teaches classes in Monte Carlo simulations and molecular dynamics. [14]
Röthlisberger supports young women scientists and is involved with mentoring of early career researchers. [15] She contributed to the book A Journey into Time in Powers of Ten. [16] She is involved with scientific art, which is regularly used on the journals in which she publishes. [17]
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Ursula Röthlisberger | |
---|---|
![]() Röthlisberger speaks at the 11th European Conference on Theoretical and Computational Chemistry in 2018 | |
Alma mater |
University of Bern IBM Zurich |
Scientific career | |
Institutions |
Ecole polytechnique fédérale de Lausanne University of Pennsylvania Max Planck Institute for Solid State Research IBM Zurich |
Thesis | Strukturelle und elektronische Eigenschaften von Natriumcluster: Heterocluster aus den Gruppen 1 mit 14 |
Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.
Röthlisberger was born in 1964 in Solothurn. [1] She studied physical chemistry at the University of Bern. She earned her diploma under the supervision of Ernst Schumacher in 1988. [2] She joined IBM Research – Zurich as a doctoral student with Wanda Andreoni. [2] She worked in IBM Zurich as a postdoc until 1992. Röthlisberger moved to the University of Pennsylvania to work with Michael L. Klein. [2] In 1995 she moved to Germany and joined the group of Michele Parrinello at the Max Planck Institute for Solid State Research. [2] Together they used the Car-Parrinello method to study nanoscale clusters of silicon. [3]
Röthlisberger was appointed assistant professor at ETH Zurich in 1996. [2] She was the first woman to win the Swiss Federal Institute of Technology at Zurich Ruzicka Prize in 2001. [4] She joined École Polytechnique Fédérale de Lausanne as an associate professor in 2002 and was made full professor in 2009. [2] In 2005 she was the first woman to be awarded the World Association of Theoretical and Computational Chemists Dirac Medal. [5]
Röthlisberger works on density functional theory, extending the Car-Parrinello method to include QM/MM simulations in a code called CPMD. [6] [7] QM/MM systems treat the electronically active part of a molecular structure as a quantum mechanical system, whereas the rest of the molecule is treated classically using molecular mechanics. [8] She uses her hybrid Car–Parrinello systems to study enzymatic reactions to design biomimetic compounds. [8] Röthlisberger has also expanded QM/MM to include ground to excited state transitions, making it possible to predict photoinduced charge separation and electron transfer. [8] She also works on ab initio simulations of biological systems, and has added the Van der Waals interactions of macromolecules to density functional theory. [8] She has used her simulations for several different applications, including the design of new materials for photovoltaics and exploring the operational mechanisms of chemotherapy. [9] [10] [11] In 2017 she demonstrated that taking Auranofin whilst on RAPTA-T enhances the activity of the anti-cancer drug. [12] [13]
She teaches classes in Monte Carlo simulations and molecular dynamics. [14]
Röthlisberger supports young women scientists and is involved with mentoring of early career researchers. [15] She contributed to the book A Journey into Time in Powers of Ten. [16] She is involved with scientific art, which is regularly used on the journals in which she publishes. [17]
{{
cite web}}
: CS1 maint: multiple names: authors list (
link) CS1 maint: numeric names: authors list (
link)